material

SnIr

ID:

mp-20033

DOI:

10.17188/1195200


Tags: Iridium stannide (1/1) Iridium tin (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.225 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
12.93 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 267.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.003 267.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 183.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.007 126.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.009 183.0
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.010 205.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.013 56.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.013 45.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.014 183.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.019 267.5
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.020 241.7
Ni (mp-23) <1 0 0> <0 0 1> 0.020 98.5
CdS (mp-672) <0 0 1> <0 0 1> 0.023 183.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.024 205.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.029 225.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.033 118.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.037 183.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.038 22.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.039 112.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.049 114.4
C (mp-66) <1 1 1> <0 0 1> 0.051 267.5
AlN (mp-661) <1 0 0> <0 0 1> 0.055 140.8
InP (mp-20351) <1 1 1> <0 0 1> 0.056 183.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.064 277.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.068 267.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.078 126.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.080 225.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.085 267.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.090 183.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.093 251.6
BN (mp-984) <1 0 0> <0 0 1> 0.096 253.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.098 323.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.101 205.9
Si (mp-149) <1 1 0> <1 0 0> 0.103 251.6
Al (mp-134) <1 1 0> <1 0 0> 0.103 22.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.106 267.5
ZnO (mp-2133) <1 0 1> <1 1 1> 0.108 294.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.109 317.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.109 323.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.113 79.2
BN (mp-984) <1 0 1> <1 0 0> 0.115 183.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.117 112.6
CdTe (mp-406) <1 0 0> <1 0 1> 0.121 349.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.130 98.5
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.131 214.9
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.134 317.0
InSb (mp-20012) <1 0 0> <1 0 1> 0.136 349.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.145 91.5
Cu (mp-30) <1 1 0> <1 0 0> 0.146 205.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.152 225.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 132 120 0 0 0
132 190 120 0 0 0
120 120 284 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
10.9 -6.4 -1.9 0 0 0
-6.4 10.9 -1.9 0 0 0
-1.9 -1.9 5.1 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 34.6
Shear Modulus GV
62 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
1.62
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Sn_d Ir
Final Energy/Atom
-6.6627 eV
Corrected Energy
-26.6508 eV
-26.6508 eV = -26.6508 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104561
  • 641051

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)